(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone

C149H191Cl12N29O16S4 — CID 159336873

IUPAC(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone
SMILESCCS(=O)(=O)C1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)CC1.CNC(=O)[C@H]1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)C1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@@H](NS(C)(=O)=O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](C(N)=O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](NS(C)(=O)=O)C2)CC1
InChIInChI=1S/C26H35Cl2N5O3S.C26H34Cl2N4O3S.C25H31Cl2N5O2.2C24H31Cl2N5O3S.C24H29Cl2N5O2/c1-18-24(7-5-19-4-6-22(27)23(28)16-19)29-17-30-25(18)26(34)33-14-10-21(11-15-33)32-12-8-20(9-13-32)31(2)37(3,35)36;1-3-36(34,35)21-10-14-31(15-11-21)20-8-12-32(13-9-20)26(33)25-18(2)24(29-17-30-25)7-5-19-4-6-22(27)23(28)16-19;1-16-22(6-4-17-3-5-20(26)21(27)13-17)29-15-30-23(16)25(34)31-11-8-19(9-12-31)32-10-7-18(14-32)24(33)28-2;2*1-16-22(6-4-17-3-5-20(25)21(26)13-17)27-15-28-23(16)24(32)30-11-8-19(9-12-30)31-10-7-18(14-31)29-35(2,33)34;1-15-21(5-3-16-2-4-19(25)20(26)12-16)28-14-29-22(15)24(33)30-10-7-18(8-11-30)31-9-6-17(13-31)23(27)32/h4,6,16-17,20-21H,5,7-15H2,1-3H3;4,6,16-17,20-21H,3,5,7-15H2,1-2H3;3,5,13,15,18-19H,4,6-12,14H2,1-2H3,(H,28,33);2*3,5,13,15,18-19,29H,4,6-12,14H2,1-2H3;2,4,12,14,17-18H,3,5-11,13H2,1H3,(H2,27,32)/t;;3*18-;17-/m..0100/s1
InChIKeyLFQPGLGNNJFRGA-PTNXIANNSA-N
MW3198.06 g/mol
LogP21.27
Rot. Bonds40

About (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone

(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone (PubChem CID 159336873) has the molecular formula C149H191Cl12N29O16S4 and a molecular weight of 3198.06 g/mol. Its IUPAC name is (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone
PubChem CID159336873
Molecular FormulaC149H191Cl12N29O16S4
Molecular Weight3198.06 g/mol
Exact Mass3190.02
IUPAC Name(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone
SMILESCCS(=O)(=O)C1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)CC1.CNC(=O)[C@H]1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)C1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@@H](NS(C)(=O)=O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](C(N)=O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](NS(C)(=O)=O)C2)CC1
InChIInChI=1S/C26H35Cl2N5O3S.C26H34Cl2N4O3S.C25H31Cl2N5O2.2C24H31Cl2N5O3S.C24H29Cl2N5O2/c1-18-24(7-5-19-4-6-22(27)23(28)16-19)29-17-30-25(18)26(34)33-14-10-21(11-15-33)32-12-8-20(9-13-32)31(2)37(3,35)36;1-3-36(34,35)21-10-14-31(15-11-21)20-8-12-32(13-9-20)26(33)25-18(2)24(29-17-30-25)7-5-19-4-6-22(27)23(28)16-19;1-16-22(6-4-17-3-5-20(26)21(27)13-17)29-15-30-23(16)25(34)31-11-8-19(9-12-31)32-10-7-18(14-32)24(33)28-2;2*1-16-22(6-4-17-3-5-20(25)21(26)13-17)27-15-28-23(16)24(32)30-11-8-19(9-12-30)31-10-7-18(14-31)29-35(2,33)34;1-15-21(5-3-16-2-4-19(25)20(26)12-16)28-14-29-22(15)24(33)30-10-7-18(8-11-30)31-9-6-17(13-31)23(27)32/h4,6,16-17,20-21H,5,7-15H2,1-3H3;4,6,16-17,20-21H,3,5,7-15H2,1-2H3;3,5,13,15,18-19H,4,6-12,14H2,1-2H3,(H,28,33);2*3,5,13,15,18-19,29H,4,6-12,14H2,1-2H3;2,4,12,14,17-18H,3,5-11,13H2,1H3,(H2,27,32)/t;;3*18-;17-/m..0100/s1
InChIKeyLFQPGLGNNJFRGA-PTNXIANNSA-N
XLogP21.27
TPSA532.03 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003198.06
LogP ≤ 521.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Analyze (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone (CID 159336873) is (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone is CCS(=O)(=O)C1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)CC1.CNC(=O)[C@H]1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)C1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@@H](NS(C)(=O)=O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](C(N)=O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](NS(C)(=O)=O)C2)CC1.
What is the InChIKey of (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is LFQPGLGNNJFRGA-PTNXIANNSA-N. The full InChI is InChI=1S/C26H35Cl2N5O3S.C26H34Cl2N4O3S.C25H31Cl2N5O2.2C24H31Cl2N5O3S.C24H29Cl2N5O2/c1-18-24(7-5-19-4-6-22(27)23(28)16-19)29-17-30-25(18)26(34)33-14-10-21(11-15-33)32-12-8-20(9-13-32)31(2)37(3,35)36;1-3-36(34,35)21-10-14-31(15-11-21)20-8-12-32(13-9-20)26(33)25-18(2)24(29-17-30-25)7-5-19-4-6-22(27)23(28)16-19;1-16-22(6-4-17-3-5-20(26)21(27)13-17)29-15-30-23(16)25(34)31-11-8-19(9-12-31)32-10-7-18(14-32)24(33)28-2;2*1-16-22(6-4-17-3-5-20(25)21(26)13-17)27-15-28-23(16)24(32)30-11-8-19(9-12-30)31-10-7-18(14-31)29-35(2,33)34;1-15-21(5-3-16-2-4-19(25)20(26)12-16)28-14-29-22(15)24(33)30-10-7-18(8-11-30)31-9-6-17(13-31)23(27)32/h4,6,16-17,20-21H,5,7-15H2,1-3H3;4,6,16-17,20-21H,3,5,7-15H2,1-2H3;3,5,13,15,18-19H,4,6-12,14H2,1-2H3,(H,28,33);2*3,5,13,15,18-19,29H,4,6-12,14H2,1-2H3;2,4,12,14,17-18H,3,5-11,13H2,1H3,(H2,27,32)/t;;3*18-;17-/m..0100/s1.
What are the key properties of (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone?
(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 3198.06 g/mol, XLogP of 21.27, 40 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpyrrolidine-3-carboxamide;N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;N-[(3R)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethylsulfonylpiperidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 159336873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).